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Setting device to 0.
(
)\ ) ( )
(()/( ( ) ( )\ ( ) ( /(
/(_)) )\ ) ( ( /( )((_) ))\ ( /( ( )\())
(_))_ (()/( )\ ) )(_))((_)_ /((_) )(_)) )\ ) (_))/
| \ )(_)) _(_/( ((_)_ / _ \ (_))( ((_)_ _(_/( | |_
| |) || || || ' \))/ _` || (_) || || |/ _` || ' \))| _|
|___/ \_, ||_||_| \__,_| \__\_\ \_,_|\__,_||_||_| \__|
|__/
DynaQuant (beta)
If you use the code, please consider citing Sawaya, et al., Nano Lett., 2015, 15 (3), 1722
arrlen = 10
debug_diags 0
dt 1.0
totalsteps 400
ensembleavgmode ENS_AVG_MODE_FIRST
ensembleruns 5
m 12
ka_substeps 5
absorbspec 0
cdspec 0
lineshapedress 0
gausswidth 1000
dostatelooping 1
stepsperloop 200
writeoutpops 1 !Writing out populations
printallpops 1 !Write out all populations
writebinarypops 0
printpop0 300
printpop1 301
printpop2 359
print_partic 0
writeoutstates 0
initstate 300
initfromfile 0
initstatefile data-example/sample_multisite_init.dat
propmode PROP_MODE_LANCZOS
simtype SIM_TYPE_ZZ_REAL_NOISE
staticdis 1
sigmastatdis 300 !in wavenumbers
temperature77
zz_specd_file data-example/specd_tresp.dat
hamfile data-example/hamInner.dat
dipolefile data-example/dips_1roll.dat
outfolder outDataFolder
data-example/hamInner.dat
Matrix is 'general'
In constructor for popPrintClass().
This is _not_ a continuation run.
popFileName = outDataFolder/pops.dat
tempPopFileName = outDataFolder/temp_pops.dat
this->lenPrevPops = 1055600
Preparing for ZZReal type simulation.
For counter==0, jVal = 2.08274 this->temperature = 77
OmegaVal = 0.00153248 G_of_omeg = 14.7683 coeffVal = 8.74586
Setting up memory for static disorder.
Beginning initStateAsBasisVector().
Setting intial state to 300.
Allocating state.
this->totalSteps = 400
Doing state looping. Steps per loop = 200
totalLoops, stepsInLastLoop: 2,200
hbar_inv_cm_fs = 5308.84
neg_inv_hbar_imag.x = 0
neg_inv_hbar_imag.y = -0.000188365
h_expCoeff.{x,y} = 0, -0.000188365
propMode PROP_MODE_LANCZOS
Initializing lanczos object.
c_k vals
1 0.5 0.113636 0.0151515 0.00126263 6.31313e-05 1.50313e-06
numEnsembleRuns = 5.
numInitConditions = 1
Starting simulation. Elapsed time is 1
Setting initial state #0
Including static disorder with sigma = 300
Resetting random phases for ZZReal.
currentStep = 200
run = 0
numRows, numCols = 5278,201
currentStep = 400
run = 0
numRows, numCols = 5278,201
Total Accumulated Error for this run: 2.02436e-12.
23 seconds elapsed.
Including static disorder with sigma = 300
Resetting random phases for ZZReal.
currentStep = 200
run = 1
numRows, numCols = 5278,201
currentStep = 400
run = 1
numRows, numCols = 5278,201
Total Accumulated Error for this run: 1.15289e-13.
46 seconds elapsed.
Including static disorder with sigma = 300
Resetting random phases for ZZReal.
currentStep = 200
run = 2
numRows, numCols = 5278,201
currentStep = 400
run = 2
numRows, numCols = 5278,201
Total Accumulated Error for this run: 4.06135e-13.
70 seconds elapsed.
Including static disorder with sigma = 300
Resetting random phases for ZZReal.
currentStep = 200
run = 3
numRows, numCols = 5278,201
currentStep = 400
run = 3
numRows, numCols = 5278,201
Total Accumulated Error for this run: 2.51581e-13.
94 seconds elapsed.
Including static disorder with sigma = 300
Resetting random phases for ZZReal.
currentStep = 200
run = 4
numRows, numCols = 5278,201
currentStep = 400
run = 4
numRows, numCols = 5278,201
Total Accumulated Error for this run: 8.32887e-13.
118 seconds elapsed.
Closing. Elapsed time is 118 seconds.